(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol

C24H42O19 — CID 135331117

IUPAC(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
SMILESC[C@@H]1OC([C@]2(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@]3(O)C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H42O19/c1-5-9(27)12(30)14(32)19(39-5)23(37)17(35)21(36)41-8(4-26)18(23)43-22-24(38,16(34)11(29)7(3-25)42-22)20-15(33)13(31)10(28)6(2)40-20/h5-22,25-38H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19?,20?,21?,22-,23+,24-/m0/s1
InChIKeyVEZMRVFFWXRVTR-REJJGIIRSA-N
MW634.58 g/mol
LogP-8.92
Rot. Bonds6

About (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol

(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol (PubChem CID 135331117) has the molecular formula C24H42O19 and a molecular weight of 634.58 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
PubChem CID135331117
Molecular FormulaC24H42O19
Molecular Weight634.58 g/mol
Exact Mass634.23
IUPAC Name(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
SMILESC[C@@H]1OC([C@]2(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@]3(O)C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H42O19/c1-5-9(27)12(30)14(32)19(39-5)23(37)17(35)21(36)41-8(4-26)18(23)43-22-24(38,16(34)11(29)7(3-25)42-22)20-15(33)13(31)10(28)6(2)40-20/h5-22,25-38H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19?,20?,21?,22-,23+,24-/m0/s1
InChIKeyVEZMRVFFWXRVTR-REJJGIIRSA-N
XLogP-8.92
TPSA329.37 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 5-8.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol (CID 135331117) is (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol is C[C@@H]1OC([C@]2(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@]3(O)C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
The InChIKey is VEZMRVFFWXRVTR-REJJGIIRSA-N. The full InChI is InChI=1S/C24H42O19/c1-5-9(27)12(30)14(32)19(39-5)23(37)17(35)21(36)41-8(4-26)18(23)43-22-24(38,16(34)11(29)7(3-25)42-22)20-15(33)13(31)10(28)6(2)40-20/h5-22,25-38H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19?,20?,21?,22-,23+,24-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol has a molecular weight of 634.58 g/mol, XLogP of -8.92, 6 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]oxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 135331117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).